[2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine

C13H20FNOS — CID 114012326

IUPAC[2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine
SMILESCC(C)CCS(=O)Cc1ccc(F)c(CN)c1
InChIInChI=1S/C13H20FNOS/c1-10(2)5-6-17(16)9-11-3-4-13(14)12(7-11)8-15/h3-4,7,10H,5-6,8-9,15H2,1-2H3
InChIKeyLGERRFOFUOJBRY-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.58
Rot. Bonds6

About [2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine

[2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine (PubChem CID 114012326) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is [2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine
PubChem CID114012326
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name[2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine
SMILESCC(C)CCS(=O)Cc1ccc(F)c(CN)c1
InChIInChI=1S/C13H20FNOS/c1-10(2)5-6-17(16)9-11-3-4-13(14)12(7-11)8-15/h3-4,7,10H,5-6,8-9,15H2,1-2H3
InChIKeyLGERRFOFUOJBRY-UHFFFAOYSA-N
XLogP2.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile
CID 114013651
[2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine
CID 107767482
[2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine
CID 107881607
[2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine
CID 107881573
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 107878711
[3-(aminomethyl)-4-fluorophenyl]methanamine
CID 62072221
4-chloro-2-(3-methylbutylsulfinylmethyl)aniline
CID 107753972
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N-(3-methylbutyl)cyclopropanamine
CID 107878305
[5-(cyclopentylsulfinylmethyl)-2-fluorophenyl]methanamine
CID 107881574
2-[3-(aminomethyl)-4-fluorophenyl]ethanamine
CID 55255604
[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine
CID 107880581
3-[(3-bromo-4-fluorophenyl)methylsulfinyl]propan-1-amine
CID 81186630

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine?
The IUPAC name of [2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine (CID 114012326) is [2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine.
What is the SMILES notation for [2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine?
The canonical SMILES for [2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine is CC(C)CCS(=O)Cc1ccc(F)c(CN)c1.
What is the InChIKey of [2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine?
The InChIKey is LGERRFOFUOJBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-10(2)5-6-17(16)9-11-3-4-13(14)12(7-11)8-15/h3-4,7,10H,5-6,8-9,15H2,1-2H3.
What are the key properties of [2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine?
[2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine has a molecular weight of 257.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine is sourced from PubChem (CID 114012326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).